Benzonitrile,2-chloro-6-mercapto- supplier

Name
2-Chloro-6-mercapto benzonitrile
EINECS
CAS No. 72371-52-9
Article Data5
CAS DataBase
Density 1.35 g/cm³
Solubility
Melting Point
Formula C₇H₄ClNS
Boiling Point 310.2 °C at 760 mmHg
Molecular Weight 169.634
Flash Point 141.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-Chloro-6-mercaptobenzonitrile;3-Chloro-2-cyanothiophenol;2-chloro-6-sulfanylbenzonitrile;
PSA 62.59000
LogP 2.50038

Benzonitrile,2-chloro-6-mercapto- Specification

The Benzonitrile,2-chloro-6-mercapto-, with the CAS registry number 72371-52-9, has the systematic name of 2-chloro-6-sulfanylbenzonitrile. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₇H₄ClNS.

The characteristics of Benzonitrile,2-chloro-6-mercapto- are as followings: (1)ACD/LogP: 2.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.71; (4)ACD/LogD (pH 7.4): 0.03; (5)ACD/BCF (pH 5.5): 6.8; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 71.69; (8)ACD/KOC (pH 7.4): 1.49; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 62.59 Å²; (13)Index of Refraction: 1.619; (14)Molar Refractivity: 43.99 cm³; (15)Molar Volume: 125.2 cm³; (16)Polarizability: 17.44×10^-24cm³; (17)Surface Tension: 55 dyne/cm; (18)Density: 1.35 g/cm³; (19)Flash Point: 141.4 °C; (20)Enthalpy of Vaporization: 55.11 kJ/mol; (21)Boiling Point: 310.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000608 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cc1c(S)cccc1Cl
(2)InChI: InChI=1/C7H4ClNS/c8-6-2-1-3-7(10)5(6)4-9/h1-3,10H
(3)InChIKey: LEVUFKZOZYIXFZ-UHFFFAOYAJ

Product Name

2-Chloro-6-mercapto benzonitrile

Benzonitrile,2-chloro-6-mercapto- Specification

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